14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

C17H17N3O2 — CID 4859124

IUPAC14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESC=C(C)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIInChI=1S/C17H17N3O2/c1-10(2)8-20-9-18-14-12-7-11-5-3-4-6-13(11)19-16(12)22-15(14)17(20)21/h7,9H,1,3-6,8H2,2H3
InChIKeyUEAQYUVBGGWOSH-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.99
Rot. Bonds2

About 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (PubChem CID 4859124) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
PubChem CID4859124
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESC=C(C)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIInChI=1S/C17H17N3O2/c1-10(2)8-20-9-18-14-12-7-11-5-3-4-6-13(11)19-16(12)22-15(14)17(20)21/h7,9H,1,3-6,8H2,2H3
InChIKeyUEAQYUVBGGWOSH-UHFFFAOYSA-N
XLogP2.99
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The IUPAC name of 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (CID 4859124) is 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The canonical SMILES for 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is C=C(C)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O.
What is the InChIKey of 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The InChIKey is UEAQYUVBGGWOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-10(2)8-20-9-18-14-12-7-11-5-3-4-6-13(11)19-16(12)22-15(14)17(20)21/h7,9H,1,3-6,8H2,2H3.
What are the key properties of 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one has a molecular weight of 295.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-methylprop-2-enyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is sourced from PubChem (CID 4859124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).